Grimsey I M, Osborn J C, Doughty S W, York P, Rowe R C
Drug Delivery Group, School of Pharmacy, University of Bradford, West Yorkshire, UK.
J Chromatogr A. 2002 Sep 6;969(1-2):49-57. doi: 10.1016/s0021-9673(02)00898-1.
The use of molecular modelling in the interpretation of inverse gas chromatography data is discussed. Crystal faces can be visualised and likely cleavage planes calculated using the surface attachment energies. Assuming that the preferred cleavage plane is the crystal face with the smallest attachment energy then the predominant crystal faces of a crystalline particle can be predicted. Surface adsorption can be modelled using Van der Waals and electrostatic interactions to evaluate the interaction energies between individual atoms of the probe molecule and atoms of the test molecule orientated as in the surface. Using examples of pharmaceutical materials, modelling has been shown to be successful in the understanding of changes in the surface energetics.
讨论了分子建模在反相气相色谱数据解释中的应用。可以使用表面附着能来可视化晶面并计算可能的解理面。假设首选解理面是具有最小附着能的晶面，那么就可以预测晶体颗粒的主要晶面。可以使用范德华力和静电相互作用对表面吸附进行建模，以评估探针分子的单个原子与表面取向的测试分子的原子之间的相互作用能。以药物材料为例，已证明建模在理解表面能变化方面是成功的。
